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Mathematical modelling of gas-phase complex reaction systems : pyrolysis and combustion

Author: Tiziano Faravelli; Flavio Manenti; Eliseo Ranzi
Publisher: Amsterdam : Elsevier, [2019] ©2019
Series: Computer-aided chemical engineering, 45.
Edition/Format:   eBook : Document : English : First editionView all editions and formats
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Genre/Form: Electronic books
Additional Physical Format: Print version :
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Tiziano Faravelli; Flavio Manenti; Eliseo Ranzi
ISBN: 9780444640888 0444640886
OCLC Number: 1104790543
Notes: Includes index.
Description: 1 online resource.
Contents: Front Cover; Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion; Copyright; Contents; Contributors; Preface; Introduction; Part I: Kinetic Mechanisms; Chapter 1: Thermochemistry; 1. Introduction; 2. An overview of some relevant thermochemical conventions; 3. The expression of uncertainty in thermochemistry; 4. An overview of relevant thermochemical quantities; 5. A brief history of thermochemistry, and an overview of traditional tabulations; 6. A brief overview of theoretical approaches to thermochemistry 7. Group additivity (GA) approach to thermochemistry8. Active Thermochemical Tables; 9. Representation of thermochemical parameters via polynomials; 10. Conclusions; Acknowledgments; References; Chapter 2: Ab initio kinetics for pyrolysis and combustion systems; 1. Introduction; 2. AI electronic structure theory; 2.1. Single-reference methods; 2.1.1. Density functional theory; 2.1.2. Wave function based methods; 2.1.3. Composite methods; 2.1.4. High-accuracy composite methods; 2.2. Multireference methods; 3. Pressure-independent rate constants: Ab initio TST; 3.1. Radical-molecule reactions 3.1.1. Methodology3.1.1.1. Partition functions; 3.1.1.2. Variational effects; 3.1.1.3. Multiple transition states; 3.1.1.4. Tunneling; 3.1.2. Abstraction; 3.1.3. Beta-scission; 3.1.4. Additions; 3.1.5. Torsions; 3.1.6. Larger molecules; 3.2. Radical-radical reactions; 3.2.1. Methodology overview; 3.2.2. Recombination/addition; 3.2.3. Abstraction/disproportionation; 4. Pressure-dependent rates: The master equation; 4.1. Collisional energy transfer; 4.2. Single-well single-channel reactions; 4.3. Multiple-well multiple-channel reactions; 4.3.1. PAH chemistry 5. Trajectory simulations for exothermic reactions6. Automation; 7. Conclusion; Acknowledgments; References; Chapter 3: Shock tube techniques for kinetic target data to improve reaction models; 1. Introduction; 2. Principles of shock tube operation; 3. Data types of shock tube combustion measurements; 3.1. Ignition delay time; 3.2. Species time-history; 3.3. Fundamental reaction rate constants; 4. Recent advances in shock tube techniques; 4.1. Use of driver inserts to counteract nonidealities in real shock tubes; 4.2. Extending shock tube test times with tailoring and driver geometry 4.3. Constrained-reaction-volume strategy to achieve near-constant-pressure test conditions throughout energetic reaction ...5. Diagnostic methods; 5.1. Classic methods; 5.2. Laser absorption spectroscopy; 5.3. Recent advances in laser absorption methodologies for shock tube kinetics studies; 5.3.1. Multiwavelength methods and matrix analysis; 5.3.2. Two-color thermometry; 5.3.3. Isotopic labeling; 5.3.4. Rapid laser chirp and cavity ringdown; 5.3.5. Cavity-enhanced absorption spectroscopy; 6. Concluding remarks; Acknowledgments; References; Chapter 4: Rate rules and reaction classes
Series Title: Computer-aided chemical engineering, 45.
Responsibility: edited by Tiziano Faravelli, Flavio Manenti, Eliseo Ranzi.

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